Keyword(s): Human Metabolites
Molecule Category Free-form
EPA CompTox DTXSID1067253

Structure

InChI Key SYYKLKHBZGFKOC-UHFFFAOYSA-N
Smiles COC(=O)c1cc(OC)c(OC)cc1[N+](=O)[O-]
InChI
InChI=1S/C10H11NO6/c1-15-8-4-6(10(12)17-3)7(11(13)14)5-9(8)16-2/h4-5H,1-3H3

Physicochemical Descriptors

Property Name Value
Molecular Formula C10H11N1O6
Molecular Weight 241.06
AlogP 1.4
Hydrogen Bond Acceptor 6.0
Number of Rotational Bond 4.0
Polar Surface Area 87.9
Heavy Atoms 17.0

Cross References

Resources Reference
CAS NUMBER 26791-93-5
NORMAN SUSDAT
PubChem 117867
ChemSpider 82489.0